├── .gitignore ├── LICENSE ├── README.md ├── __init__.py ├── datasets ├── SR_graphs │ └── sr251256 │ │ └── sr251256.g6 ├── all_simple_graphs │ ├── graph2c.g6 │ ├── graph3c.g6 │ ├── graph4c.g6 │ ├── graph5c.g6 │ ├── graph6c.g6 │ └── graph7c.g6 ├── chemical │ └── ZINC │ │ ├── 10fold_idx │ │ ├── test_idx-0.txt │ │ ├── train_idx-0.txt │ │ └── val_idx-0.txt │ │ └── indices │ │ ├── test.index │ │ ├── train.index │ │ └── val.index ├── ogb │ └── ogbg-molhiv │ │ └── 10fold_idx │ │ ├── test_idx-0.txt │ │ ├── train_idx-0.txt │ │ └── val_idx-0.txt └── social │ └── IMDBBINARY │ ├── 10fold_idx │ ├── test_idx-0.txt │ ├── test_idx-1.txt │ ├── test_idx-10.txt │ ├── test_idx-2.txt │ ├── test_idx-3.txt │ ├── test_idx-4.txt │ ├── test_idx-5.txt │ ├── test_idx-6.txt │ ├── test_idx-7.txt │ ├── test_idx-8.txt │ ├── test_idx-9.txt │ ├── train_idx-0.txt │ ├── train_idx-1.txt │ ├── train_idx-10.txt │ ├── train_idx-2.txt │ ├── train_idx-3.txt │ ├── train_idx-4.txt │ ├── train_idx-5.txt │ ├── train_idx-6.txt │ ├── train_idx-7.txt │ ├── train_idx-8.txt │ └── train_idx-9.txt │ ├── IMDBBINARY.txt │ └── processed │ └── local │ └── complete_graph_5.pt ├── directional_gsn ├── configs │ └── molecules_graph_classification_DGN_HIV.json ├── data │ └── HIV.py ├── main_HIV.py ├── molhiv_10_runs.sh ├── nets │ ├── HIV_graph_classification │ │ └── dgn_net.py │ ├── aggregators.py │ ├── dgn_layer.py │ ├── layers.py │ ├── mlp_readout_layer.py │ └── scalers.py ├── train │ ├── metrics.py │ └── train_HIV_graph_classification.py ├── utils_graph_processing.py ├── utils_one_hot_encoding.py ├── utils_parsing.py └── utils_subgraph_encoding.py ├── generate_ogb_splits.py ├── graph_filters ├── GSN_edge_sparse.py ├── GSN_edge_sparse_ogb.py ├── GSN_sparse.py ├── MPNN_edge_sparse.py ├── MPNN_edge_sparse_ogb.py ├── MPNN_sparse.py └── __init__.py ├── images └── matching_orbits.png ├── main.py ├── models_graph_classification.py ├── models_graph_classification_mlp.py ├── models_graph_classification_ogb_original.py ├── models_misc.py ├── scripts ├── ZINC_10_runs_100K.py └── ZINC_10_runs_500K.py ├── train_test_funcs.py ├── utils.py ├── utils_data_gen.py ├── utils_data_prep.py ├── utils_encoding.py ├── utils_graph_learning.py ├── utils_graph_processing.py ├── utils_ids.py ├── utils_misc.py └── utils_parsing.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gbouritsas/GSN/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gbouritsas/GSN/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gbouritsas/GSN/HEAD/README.md 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